(1S,3R,7R,8S,10R)-4-butan-2-yl-7-methyl-1,8,10-tris(3-methylbut-2-enyl)-2,11,13-trioxo-12-oxatricyclo[8.2.1.03,7]tridec-4-ene-5-carbaldehyde
PubChem CID: 122178951
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| Compound Synonyms | CHEMBL3581570 |
|---|---|
| Topological Polar Surface Area | 77.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,3R,7R,8S,10R)-4-butan-2-yl-7-methyl-1,8,10-tris(3-methylbut-2-enyl)-2,11,13-trioxo-12-oxatricyclo[8.2.1.03,7]tridec-4-ene-5-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 7.7 |
| Molecular Formula | C33H46O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UMWJFTBXLSDEAV-CUEYUJEYSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -4.427 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.437 |
| Compound Name | (1S,3R,7R,8S,10R)-4-butan-2-yl-7-methyl-1,8,10-tris(3-methylbut-2-enyl)-2,11,13-trioxo-12-oxatricyclo[8.2.1.03,7]tridec-4-ene-5-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 522.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.363101200000002 |
| Inchi | InChI=1S/C33H46O5/c1-10-23(8)26-24(19-34)17-31(9)25(12-11-20(2)3)18-32(15-13-21(4)5)29(36)33(38-30(32)37,16-14-22(6)7)28(35)27(26)31/h11,13-14,19,23,25,27H,10,12,15-18H2,1-9H3/t23?,25-,27+,31+,32+,33-/m0/s1 |
| Smiles | CCC(C)C1=C(C[C@]2([C@H]1C(=O)[C@]3(C(=O)[C@@](C[C@@H]2CC=C(C)C)(C(=O)O3)CC=C(C)C)CC=C(C)C)C)C=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Henryi (Plant) Rel Props:Source_db:cmaup_ingredients